1-ethenyl-2-nitro-3-(2-phenylethenoxymethyl)benzene

C17H15NO3 — CID 70595134

IUPAC1-ethenyl-2-nitro-3-(2-phenylethenoxymethyl)benzene
SMILESC=Cc1cccc(COC=Cc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C17H15NO3/c1-2-15-9-6-10-16(17(15)18(19)20)13-21-12-11-14-7-4-3-5-8-14/h2-12H,1,13H2
InChIKeyIUMDGRAVSQPPPF-UHFFFAOYSA-N
MW281.31 g/mol
LogP4.43
Rot. Bonds6

About 1-ethenyl-2-nitro-3-(2-phenylethenoxymethyl)benzene

1-ethenyl-2-nitro-3-(2-phenylethenoxymethyl)benzene (PubChem CID 70595134) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 1-ethenyl-2-nitro-3-(2-phenylethenoxymethyl)benzene.

Molecular Properties

Compound Name1-ethenyl-2-nitro-3-(2-phenylethenoxymethyl)benzene
PubChem CID70595134
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name1-ethenyl-2-nitro-3-(2-phenylethenoxymethyl)benzene
SMILESC=Cc1cccc(COC=Cc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C17H15NO3/c1-2-15-9-6-10-16(17(15)18(19)20)13-21-12-11-14-7-4-3-5-8-14/h2-12H,1,13H2
InChIKeyIUMDGRAVSQPPPF-UHFFFAOYSA-N
XLogP4.43
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-2-nitro-3-(2-phenylethenoxymethyl)benzene?
The IUPAC name of 1-ethenyl-2-nitro-3-(2-phenylethenoxymethyl)benzene (CID 70595134) is 1-ethenyl-2-nitro-3-(2-phenylethenoxymethyl)benzene.
What is the SMILES notation for 1-ethenyl-2-nitro-3-(2-phenylethenoxymethyl)benzene?
The canonical SMILES for 1-ethenyl-2-nitro-3-(2-phenylethenoxymethyl)benzene is C=Cc1cccc(COC=Cc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 1-ethenyl-2-nitro-3-(2-phenylethenoxymethyl)benzene?
The InChIKey is IUMDGRAVSQPPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-2-15-9-6-10-16(17(15)18(19)20)13-21-12-11-14-7-4-3-5-8-14/h2-12H,1,13H2.
What are the key properties of 1-ethenyl-2-nitro-3-(2-phenylethenoxymethyl)benzene?
1-ethenyl-2-nitro-3-(2-phenylethenoxymethyl)benzene has a molecular weight of 281.31 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-2-nitro-3-(2-phenylethenoxymethyl)benzene is sourced from PubChem (CID 70595134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).